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PEPTECH-ZINC02385941

 MMsINC code: MMs02616412
Type: Neutral
Formula: C25H22BrNO4
SMILES:   Brc1ccc(cc1)CC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(O)=O
InChI:   InChI=1/C25H22BrNO4/c26-17-11-9-16(10-12-17)13-18(14-24(28)29)27-25(30)31-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,18,23H,13-15H2,(H,27,30)(H,28,29)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.358 g/mol  logS: -6.89016  SlogP: 5.37357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19505  Sterimol/B1: 3.43493  Sterimol/B2: 5.01832  Sterimol/B3: 6.82904
  Sterimol/B4: 8.04874  Sterimol/L: 15.4769 
 
 Surface and Volume Properties
  Accessible surface: 692.977  Positive charged surface: 355.446  Negative charged surface: 328.258  Volume: 417.75
  Hydrophobic surface: 579.871  Hydrophilic surface: 113.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02616413
PEPTECH-ZINC02385941